MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01598979

Type: Neutral
Formula: C₁₉H₂₀N₂OS₂

SMILES:

S(CCSC)C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1C)C

InChI:

InChI=1/C19H20N2OS2/c1-13-8-9-14(2)17(12-13)21-18(22)15-6-4-5-7-16(15)20-19(21)24-11-10-23-3/h4-9,12H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.308 kcal/mol

Physical Properties
Molecular Weight: 356.514 g/mol	logS: -6.58343	SlogP: 5.04754	Reactive groups: 0

Topological Properties
Globularity: 0.178971	Sterimol/B1: 2.29924	Sterimol/B2: 2.51509	Sterimol/B3: 7.0059
Sterimol/B4: 11.7939	Sterimol/L: 14.6223

Surface and Volume Properties
Accessible surface: 618.604	Positive charged surface: 360.236	Negative charged surface: 258.368	Volume: 342.125
Hydrophobic surface: 535.166	Hydrophilic surface: 83.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.